ACCESSION: MSBNK-RIKEN_NPDepo-NGA00349
RECORD_TITLE: Tavicone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Tavicone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₃H₂₆O₄
CH$EXACT_MASS: 366.4613
CH$SMILES: CC1=CCC2C(C)(C)C(=O)CC2(C)C1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C23H26O4/c1-14-5-9-19-22(2,3)20(24)12-23(19,4)17(14)13-26-16-8-6-15-7-10-21(25)27-18(15)11-16/h5-8,10-11,17,19H,9,12-13H2,1-4H3
CH$LINK: CAS 27273-09-2
CH$LINK: INCHIKEY BUPDBEMKWPDILI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3694933

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-96862020de5e2551dd51
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  162.7 1.81 1
  162.8 3.14 3
  162.9 4.39 4
  163.0 5.19 5
  163.1 5.32 5
  163.2 4.68 4
  163.3 3.36 3
  186.7 1.36 1
  186.8 2.69 2
  186.9 4.44 4
  187.0 5.93 5
  187.1 6.56 6
  187.2 6.3 6
  187.3 5.5 5
  187.4 4.31 4
  187.5 2.74 2
  366.3 1.13 1
  366.4 3.47 3
  366.5 7.0 6
  366.6 11.24 11
  366.7 17.6 17
  366.8 29.55 29
  366.9 48.76 48
  367.0 71.44 71
  367.1 90.39 90
  367.2 100.0 99
  367.3 97.34 97
  367.4 80.98 80
  367.5 53.39 53
  367.6 23.79 23
  367.7 3.31 3
//